Experiment: 6E0D

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	Sitting drop at room temperature with 0.6 ml reservoirs composed of 0.6 M to 1.0 M sodium tartrate titrated to pH 6.5. Drops composed of equal volumes of 50 mg/ml lyophilized thaumatin in water with the reservoir solution. Crystals appear after 12 hours and grow to full size over three days

Crystal Properties
Matthews coefficient	Solvent content
2.56	51.92

Symmetry
Space Group	P 41 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	298	CCD	RIGAKU		2015-04-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU	1.5419

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.23	52	88.5	0.048	0.048	0.052	0.02	0.999	32.1	9.4		12161

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.23	2.3	20.1		0.069	0.069	0.096	0.067	0.933	6.1	1.3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.24	52	11496	609	89.69	0.12716	0.12515	0.16405	RANDOM	24.694

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
0.01			0.01		-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.754
r_dihedral_angle_4_deg	16.518
r_long_range_B_refined	15.284
r_long_range_B_other	15.281
r_dihedral_angle_3_deg	13.26
r_scangle_other	7.856
r_dihedral_angle_1_deg	6.573
r_scbond_it	5.405
r_scbond_other	5.398
r_mcangle_it	3.391

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.754
r_dihedral_angle_4_deg	16.518
r_long_range_B_refined	15.284
r_long_range_B_other	15.281
r_dihedral_angle_3_deg	13.26
r_scangle_other	7.856
r_dihedral_angle_1_deg	6.573
r_scbond_it	5.405
r_scbond_other	5.398
r_mcangle_it	3.391
r_mcangle_other	3.39
r_mcbond_it	2.511
r_mcbond_other	2.506
r_angle_refined_deg	1.524
r_angle_other_deg	0.71
r_chiral_restr	0.084
r_bond_refined_d	0.012
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded